N-[2-[[5-chloro-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide

C23H27ClN6O3S — CID 142497242

IUPACN-[2-[[5-chloro-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCOc1cc(C2CCNCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIInChI=1S/C23H27ClN6O3S/c1-33-21-13-16(15-9-11-25-12-10-15)7-8-20(21)28-23-26-14-17(24)22(29-23)27-18-5-3-4-6-19(18)30-34(2,31)32/h3-8,13-15,25,30H,9-12H2,1-2H3,(H2,26,27,28,29)
InChIKeyFJMLHLTVDMXQCW-UHFFFAOYSA-N
MW503.03 g/mol
LogP4.46
Rot. Bonds8

About N-[2-[[5-chloro-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide

N-[2-[[5-chloro-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 142497242) has the molecular formula C23H27ClN6O3S and a molecular weight of 503.03 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[5-chloro-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
PubChem CID142497242
Molecular FormulaC23H27ClN6O3S
Molecular Weight503.03 g/mol
Exact Mass502.16
IUPAC NameN-[2-[[5-chloro-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCOc1cc(C2CCNCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIInChI=1S/C23H27ClN6O3S/c1-33-21-13-16(15-9-11-25-12-10-15)7-8-20(21)28-23-26-14-17(24)22(29-23)27-18-5-3-4-6-19(18)30-34(2,31)32/h3-8,13-15,25,30H,9-12H2,1-2H3,(H2,26,27,28,29)
InChIKeyFJMLHLTVDMXQCW-UHFFFAOYSA-N
XLogP4.46
TPSA117.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.03
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-chloro-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[[5-chloro-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide (CID 142497242) is N-[2-[[5-chloro-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[5-chloro-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[[5-chloro-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide is COc1cc(C2CCNCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1.
What is the InChIKey of N-[2-[[5-chloro-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The InChIKey is FJMLHLTVDMXQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O3S/c1-33-21-13-16(15-9-11-25-12-10-15)7-8-20(21)28-23-26-14-17(24)22(29-23)27-18-5-3-4-6-19(18)30-34(2,31)32/h3-8,13-15,25,30H,9-12H2,1-2H3,(H2,26,27,28,29).
What are the key properties of N-[2-[[5-chloro-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
N-[2-[[5-chloro-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 503.03 g/mol, XLogP of 4.46, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-chloro-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 142497242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).